GENERAL INFO

Title: 000252823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -916.207089699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5487 -3.2098 0.2898 4.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0160 -72.7021 -71.7581 -9.7892 1.3104 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -916.207049050 Eh
Zero-point correction 0.150620 Eh
Thermal correction to Energy 0.161701 Eh
Thermal correction to Enthalpy 0.162645 Eh
Thermal correction to Gibbs Free Energy 0.113112 Eh
Sum of electronic and zero-point Energies -916.056429 Eh
Sum of electronic and thermal Energies -916.045348 Eh
Sum of electronic and thermal Enthalpies -916.044404 Eh
Sum of electronic and thermal Free Energies -916.093937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6344 3.0489 0.8038 4.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9793 -71.6261 -71.8747 -8.4932 -2.4801 -0.1068

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